6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one

C34H41NO2 — CID 54471587

IUPAC6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41NO2/c1-6-31(27-15-16-28-22-26-12-9-10-13-29(26)24-37-33(28)23-27)35(5)21-11-7-8-14-32(36)25-17-19-30(20-18-25)34(2,3)4/h9-10,12-13,15-20,22-23H,6-8,11,14,21,24H2,1-5H3
InChIKeyXISWMNZYTOEOBB-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.60
Rot. Bonds9

About 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one

6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one (PubChem CID 54471587) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one
PubChem CID54471587
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC Name6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41NO2/c1-6-31(27-15-16-28-22-26-12-9-10-13-29(26)24-37-33(28)23-27)35(5)21-11-7-8-14-32(36)25-17-19-30(20-18-25)34(2,3)4/h9-10,12-13,15-20,22-23H,6-8,11,14,21,24H2,1-5H3
InChIKeyXISWMNZYTOEOBB-UHFFFAOYSA-N
XLogP6.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one with MolForge

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Related Compounds

Ebastine
CID 3191
4-[4-(Benzyloxy)piperidino]butyl-4-(tert-butyl)-benzoate
CID 10224148
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(3-(4-ethoxycarbonyl-4-phenylpiperidino)propylidene)-
CID 26460
5H-Dibenzo(a,c)cyclohepten-5-one, 7-(2-(diethylamino)ethoxy)-, hydrochloride
CID 24837497
Hydroxyebastine
CID 11992145
Ebastine hydrochloride
CID 129849526
4-[4-[Bis(4-fluorophenyl)methoxy]piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one
CID 20261584
1-[4-[(Z)-2-[2-(dimethylamino)ethoxy]-2-phenylethenyl]phenyl]ethanone
CID 134932432
4-t-Butyl-4[4-(diphenylmethoxy)piperidino]butyrophenone
CID 145944306
10-[2-(Diethylamino)ethoxy]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 24837498
Ebastine EP Impurity E
CID 129318589
Ebastine N-Oxide
CID 129318590

Frequently Asked Questions

What is the IUPAC name of 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one?
The IUPAC name of 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one (CID 54471587) is 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one.
What is the SMILES notation for 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one?
The canonical SMILES for 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one?
The InChIKey is XISWMNZYTOEOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2/c1-6-31(27-15-16-28-22-26-12-9-10-13-29(26)24-37-33(28)23-27)35(5)21-11-7-8-14-32(36)25-17-19-30(20-18-25)34(2,3)4/h9-10,12-13,15-20,22-23H,6-8,11,14,21,24H2,1-5H3.
What are the key properties of 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one?
6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one has a molecular weight of 495.71 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one is sourced from PubChem (CID 54471587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).